Index
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Enantiophore studies
Enantiophore frequency analysis
Visualization of the most recurrent enantiophore
Molecular modeling
Conformations of diastereomeric complexes
Grid calculations and PLS analysis
Illustration of GRID calculation
Plot of predicted versus experimental enantioselectivities (PLS model)
PLS factor contributions for acceptor-lipophile enantiophore pairs
ChirBase 3D Database
Building a query in ChirBase from a Three-Interaction Points model
Whelk-O 1 receptor-based queries
Examples of sample fitting 3D-queries in ChirBase
Similarity maps
Similarity maps of Crownpak CR, Whelk-O 1 and Chiralcel
Similarity maps comparing molecular diversity between two chiral columns
Cluster Analysis / Decision tree
Hierarchical clustering of chiral stationary phases
Cluster analysis (mobile phases)
Hierarchical clustering of chiral stationary phases
Dealing with 2D substructure search tools
Another way to study the data extracted from ChirBase is by hierarchical ascending classification. This method allowed us to build a cluster hierarchy of Chiral coluums displayed as a tree diagram.
The dendrogram of the results revealed two main groups of selectors:
- Classical reversed-phase systems (used with aqueous solvents)
- Normal-phase systems